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1,3,5-Diazaphosphorine, hexahydro-1,3-bis(4-bromophenyl)-5-phenyl-
74607-68-4 | DTXSID40225593

Searched by CAS-RN: Found 1 result for '74607-68-4'.

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Intrinsic Properties

Molecular Formula: C21H19Br2N2P

Average Mass: 490.179 g/mol

Monoisotopic Mass: 487.965262 g/mol

Structural Identifiers

IUPAC Name: 1,3-Bis(4-bromophenyl)-5-phenyl-1,3,5-diazaphosphinane

SMILES: BrC1=CC=C(C=C1)N1CN(CP(C1)C1=CC=CC=C1)C1=CC=C(Br)C=C1

InChI String: InChI=1S/C21H19Br2N2P/c22-17-6-10-19(11-7-17)24-14-25(20-12-8-18(23)9-13-20)16-26(15-24)21-4-2-1-3-5-21/h1-13H,14-16H2

InChIKey: PRHBLNXBRMPKNT-UHFFFAOYSA-N

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Structural Skeleton Full Structure

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Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID40225593 (accessed June 21, 2018), 1,3,5-Diazaphosphorine, hexahydro-1,3-bis(4-bromophenyl)-5-phenyl-

Data Quality

Level 1:Expert curated, highest confidence in accuracy and consistency of unique chemical identifiers

Level 2:Expert curated, unique chemical identifiers using multiple sources

Level 3:Programmatically curated from high quality EPA source, unique chemical identifiers have no conflicts in ChemID and PubChem

Level 4:Programmatically curated from ChemID, unique chemical identifiers have no conflicts in PubChem

Level 5:Programmatically curated from ACToR or PubChem, unique chemical identifiers with low confidence, single public source

Loaded based on no conflicts with this data in chemid and pubchem

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

5.45 (5)

-

5.49

-

4.26 to 6.44

-

Water Solubility

-

7.51e-07 (3)

-

2.89e-07

-

5.34e-09 to 1.96e-06

mol/L

Density

-

1.55 (1)

- - - -

g/cm^3

Flash Point

-

278 (2)

-

278

-

237 to 320

°C

Melting Point

-

183 (4)

-

185

-

146 to 215

°C

Boiling Point

-

479 (5)

-

466

-

364 to 605

°C

Vapor Pressure

-

2.26e-09 (3)

-

2.76e-11

-

1.41e-14 to 6.75e-09

mmHg

LogKoa: Octanol-Air

-

11.7 (1)

- - - - -

Henry's Law

-

2.18e-05 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

5.45 (5)

5.49

4.26 to 6.44

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

6.44

Not Available

Not Available

NICEATM

4.26

Not Available

Available

ACD/Labs Consensus

5.30

Not Available

Not Available

ACD/Labs

5.49

Not Available

Not Available

OPERA

5.75

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

7.51e-07 (3)

2.89e-07

5.34e-09 to 1.96e-06

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.34e-09 mol/L

Not Available

Not Available

NICEATM

1.96e-06 mol/L

Not Available

Available

OPERA

2.89e-07 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.55 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.55 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

278 (2)

278

237 to 320

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

320 °C

Not Available

Not Available

TEST

237 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

183 (4)

185

146 to 215

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

215 °C

Not Available

Not Available

NICEATM

178 °C

Not Available

Available

OPERA

192 °C

OPERA Model Report

Available

TEST

146 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

479 (5)

466

364 to 605

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

505 °C

Not Available

Not Available

NICEATM

364 °C

Not Available

Available

ACD/Labs

605 °C

Not Available

Not Available

OPERA

455 °C

OPERA Model Report

Available

TEST

466 °C

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.26e-09 (3)

2.76e-11

1.41e-14 to 6.75e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.75e-09 mmHg

Not Available

Available

ACD/Labs

1.41e-14 mmHg

Not Available

Not Available

OPERA

2.76e-11 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

11.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

11.7

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.18e-05 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.18e-05 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1230 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.68e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

237 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.41 (1)

- - - -

days

Bioconcentration Factor

-

617 (3)

-

103

-

23.3 to 1720

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1230 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1230 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.68e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.68e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

237 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

237 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.41 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.41 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

617 (3)

103

23.3 to 1720

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

23.3

Not Available

Available

OPERA

1720

OPERA Model Report

Available

TEST

103

TEST Report

Not Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1,3,5-Diazaphosphorine, hexahydro-1,3-bis(4-bromophenyl)-5-phenyl-
1,3-Bis(4-bromophenyl)-5-phenyl-1,3,5-diazaphosphinane
1,3,5-Diazaphosphorine, 1,3-bis(4-bromophenyl)hexahydro-5-phenyl-
74607-68-4 Active CAS-RN
BRN 5134359
Hexahydro-1,3-bis(4-bromophenyl)-5-phenyl-1,3,5-diazaphosphorine
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Exposure Predictions

There is no exposure data available.

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